Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
py3Dmol interaction viewer
Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.785 kcal/mol/HA)
✓ Good fit quality (FQ -7.49)
✗ Very high strain energy (29.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.758
kcal/mol
LE
-0.785
kcal/mol/HA
Fit Quality
-7.49
FQ (Leeson)
HAC
29
heavy atoms
MW
432
Da
LogP
3.90
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 29.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 23
π–π 5
Clashes 11
Severe clashes 0
| Final rank | 6.570221105490032 | Score | -22.7584 |
|---|---|---|---|
| Inter norm | -0.855879 | Intra norm | 0.0711079 |
| Top1000 | no | Excluded | yes |
| Contacts | 12 | H-bonds | 2 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 11 protein contact clashes; high strain Δ 29.9 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;D:ARG287 | ||
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 8 |
| IFP residues | A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287 | ||
| Current overlap | 12 | Native recall | 0.63 |
| Jaccard | 0.63 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.17 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 1 | Residue recall | 0.20 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
Hydrophobic contacts
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 229 | 1.9669914172748868 | -0.765303 | -21.6244 | 0 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 228 | 3.5074251799698715 | -0.892365 | -25.6003 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 211 | 4.874497153620346 | -0.89983 | -22.932 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 210 | 5.771700032053993 | -0.902347 | -25.0526 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 225 | 5.974682028343906 | -0.646672 | -17.8124 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 102 | 6.2657967941064285 | -0.947993 | -25.7194 | 1 | 12 | 12 | 0.63 | 0.20 | - | no | Open |
| 101 | 6.001849678896553 | -0.716527 | -18.487 | 1 | 13 | 13 | 0.68 | 0.00 | - | yes | Open |
| 103 | 6.570221105490032 | -0.855879 | -22.7584 | 2 | 12 | 12 | 0.63 | 0.20 | - | yes | Current |
| 212 | 6.711389579232198 | -0.801535 | -21.6642 | 0 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 226 | 7.917648822636545 | -0.633964 | -16.612 | 5 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.758kcal/mol
Ligand efficiency (LE)
-0.7848kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.491
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
432.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.90
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.92kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
12.49kcal/mol
Minimised FF energy
-17.43kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.